Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1624
- Core Entity Id
- 4994
- Source Entity Count
- 1
- Preferred Name
- Azetidinecarboxylic acid
- Name En
- Pubchem Id
- 16486
- Smiles Canonical
- O=C(O)[C@@H]1CCN1
- Molecular Formula
- C4H7NO2
- Molecular Weight
- 101.1050
- Inchikey
- IADUEWIQBXOCDZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
- Isomeric Smiles
- C1CNC1C(=O)O
- Cas Id
- 2133-34-8
- Ob Score
- 75.6550
- Mol Logp
- -0.5671
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4650
- Polar Surface Area
- 49.3300
- Molecular Volume
- 83.3400
- Alogp
- -3.4230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-azetidinecarboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-azetidinecarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-azetidinecarboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azetidine-2-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azetidine-2-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Azetidine-2-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azetidine-2-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azetidine-2-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azetidinecarboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azetidinecarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azetidinecarboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azetidinecarboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Azetidinecarboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
凤凰木;甜菜;多花黄精;铃兰;玉竹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG HUANG MU;TIAN CAI;DUO HUA HUANG JING;LING LAN;YU ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flamboyanttree;Common Beet;Manyflower Solomonseal ;Lily of Valley;Fragrant SoIomonseaI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-azetidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-azetidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-azetidine-2-carboxylicacid
Role
alias
Source
TCMBank
Preferred
No
Name
(RS)-2-AZIRIDINECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
(RS)-AZETIDINE-2-CARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Azetidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Azetidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Azetidinecarboxylicacid, 2-(aminocarbonyl)-, 1,1-dimethylethyl ester, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
11542_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2-AZETIDINECARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-AZETIDINECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
2-AZETIDINECARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Azetidinecarboxylic acid, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Azetidinecarboxylic acid, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Azetidinecarboxylic acid, L-
Role
alias
Source
TCMBank
Preferred
No
Name
20063-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20063-89-2
Role
alias
Source
TCMBank
Preferred
No
Name
20063-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2133-34-8
Role
alias
Source
TCMBank
Preferred
No
Name
2517-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2517-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2517/4/6
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-011944
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-013358
Role
alias
Source
TCMBank
Preferred
No
Name
517A046
Role
alias
Source
TCMBank
Preferred
No
Name
7729-30-8 Azetidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
A-2380
Role
alias
Source
TCMBank
Preferred
No
Name
A0760_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
A814215
Role
alias
Source
TCMBank
Preferred
No
Name
A9783
Role
alias
Source
TCMBank
Preferred
No
Name
AB0002316
Role
alias
Source
TCMBank
Preferred
No
Name
AC-23205
Role
alias
Source
TCMBank
Preferred
No
Name
AC-23581
Role
alias
Source
TCMBank
Preferred
No
Name
AC-5888
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L29PE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRUXC
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q74O1
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209yxx
Role
alias
Source
TCMBank
Preferred
No
Name
ACT01822
Role
alias
Source
TCMBank
Preferred
No
Name
AK-27256
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS004910733
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-023626
Role
alias
Source
TCMBank
Preferred
No
Name
AM20090145
Role
alias
Source
TCMBank
Preferred
No
Name
AN-10538
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-50569
Role
alias
Source
TCMBank
Preferred
No
Name
Acide L-azetidine-2-carboxylic [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Azetidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Azetidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azetidine-2-carboxylic acid, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Azetidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Azetidinecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Azetidinecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azetidyl-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
BB 0262160
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50000108
Role
alias
Source
TCMBank
Preferred
No
Name
BR-27256
Role
alias
Source
TCMBank
Preferred
No
Name
C08267
Role
alias
Source
TCMBank
Preferred
No
Name
CA-1879
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:38108
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6198
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL33592
Role
alias
Source
TCMBank
Preferred
No
Name
CS-M0178
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1A3520
Role
alias
Source
TCMBank
Preferred
No
Name
DB-008923
Role
alias
Source
TCMBank
Preferred
No
Name
DB-067333
Role
alias
Source
TCMBank
Preferred
No
Name
DL-2-Azetidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
DL-2-Azetidinecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Azetidinecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-AzeOH
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Azetidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Azetidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Azetidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
DL-H-AZE-OH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 218-362-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 219-740-2
Role
alias
Source
TCMBank
Preferred
No
Name
EN002094
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-24071
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100023
Role
alias
Source
TCMBank
Preferred
No
Name
F8887-4126
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0600768
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0634338
Role
alias
Source
TCMBank
Preferred
No
Name
GS-4253
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3465
Role
alias
Source
TCMBank
Preferred
No
Name
HT782
Role
alias
Source
TCMBank
Preferred
No
Name
I04-0055
Role
alias
Source
TCMBank
Preferred
No
Name
I04-1348
Role
alias
Source
TCMBank
Preferred
No
Name
IADUEWIQBXOCDZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
J-012991
Role
alias
Source
TCMBank
Preferred
No
Name
J-519619
Role
alias
Source
TCMBank
Preferred
No
Name
K-0016
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47479
Role
alias
Source
TCMBank
Preferred
No
Name
KB-50282
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000KFF
Role
alias
Source
TCMBank
Preferred
No
Name
L-Azetidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000023
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1336085891
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00066660
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00066660
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00066660
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-002-471-062
Role
alias
Source
TCMBank
Preferred
No
Name
NSC72471
Role
alias
Source
TCMBank
Preferred
No
Name
PB12060
Role
alias
Source
TCMBank
Preferred
No
Name
Q848
Role
alias
Source
TCMBank
Preferred
No
Name
QC-9589
Role
alias
Source
TCMBank
Preferred
No
Name
RP00426
Role
alias
Source
TCMBank
Preferred
No
Name
S14-2650
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004365
Role
alias
Source
TCMBank
Preferred
No
Name
SC-53260
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL122166
Role
alias
Source
TCMBank
Preferred
No
Name
ST1010054
Role
alias
Source
TCMBank
Preferred
No
Name
SY013679
Role
alias
Source
TCMBank
Preferred
No
Name
TL8001772
Role
alias
Source
TCMBank
Preferred
No
Name
TL80090703
Role
alias
Source
TCMBank
Preferred
No
Name
TX-012237
Role
alias
Source
TCMBank
Preferred
No
Name
VA80038
Role
alias
Source
TCMBank
Preferred
No
Name
X2014
Role
alias
Source
TCMBank
Preferred
No
Name
Z1318268680
Role
alias
Source
TCMBank
Preferred
No
Name
azetidin-1-ium-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
azetidine-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
azetidine-2-carboxylic acid, AldrichCPR
Role
alias
Source
TCMBank
Preferred
No
Name
azetidine-2-carboxylicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-azetidinecarboxylic acidAzetidine-2-Carboxylic Acid凤凰木;甜菜;多花黄精;铃兰;玉竹FENG HUANG MU;TIAN CAI;DUO HUA HUANG JING;LING LAN;YU ZHUFlamboyanttree;Common Beet;Manyflower Solomonseal ;Lily of Valley;Fragrant SoIomonseaI(2S)-2-azetidinecarboxylic acid(2S)-azetidine-2-carboxylic acid(R)-azetidine-2-carboxylicacid(RS)-2-AZIRIDINECARBOXYLIC ACID(RS)-AZETIDINE-2-CARBOXYLIC ACID(S)-2-Azetidinecarboxylic acid(S)-Azetidine-2-carboxylic acid1-Azetidinecarboxylicacid, 2-(aminocarbonyl)-, 1,1-dimethylethyl ester, (2S)-11542_FLUKA2-Azetidinecarboxylic acid, (S)-2-Azetidinecarboxylic acid, (S)- (9CI)2-Azetidinecarboxylic acid, L-20063-89-22133-34-82517-04-62517/4/64CH-0119444CH-013358517A0467729-30-8 Azetidine-2-carboxylic acidA-2380A0760_SIGMAA814215A9783AB0002316AC-23205AC-23581AC-5888AC1L29PEAC1NRUXCAC1Q74O1ACMC-209yxxACT01822AK-27256AKOS004910733ALBB-023626AM20090145AN-10538ANW-50569Acide L-azetidine-2-carboxylic [French]Azetidine-2-carboxylic acid, L-Azetidyl-2-carboxylic acidBB 0262160BDBM50000108BR-27256C08267CA-1879CHEBI:38108CHEBI:6198CHEMBL33592CS-M0178CTK1A3520DB-008923DB-067333DL-2-Azetidinecarboxylic acidDL-AzeOHDL-Azetidine-2-carboxylic acidDL-H-AZE-OHEINECS 218-362-5EINECS 219-740-2EN002094EN300-24071EU-0100023F8887-4126FT-0600768FT-0634338GS-4253HSDB 3465HT782I04-0055I04-1348IADUEWIQBXOCDZ-UHFFFAOYSA-NJ-012991J-519619K-0016KB-47479KB-50282KS-00000KFFL-Azetidine-2-carboxylic acidLopac0_000023MCULE-1336085891MFCD00066660MolPort-002-471-062NSC72471PB12060Q848QC-9589RP00426S14-2650SBB004365SC-53260SCHEMBL122166ST1010054SY013679TL8001772TL80090703TX-012237VA80038X2014Z1318268680azetidin-1-ium-2-carboxylateazetidine-2-carboxylateazetidine-2-carboxylic acid, AldrichCPRazetidine-2-carboxylicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
2133-34-8
Herb
HBIN005339HBIN017451HBIN017452
Tcmid
205724688
Tcmsp
MOL010381
Sym Map
SMIT02244SMIT02456SMIT11434
Tcm Id
64488696
Pub Chem
16486172885248351
Tcmbank
TCMBANKIN025500TCMBANKIN052693TCMBANKIN058640
Etcm Ingredient
Azetidine-2-carboxylic acidAzetidinecarboxylic acid
Itcmdb Generated
ITX-INGREDIENT-1EAE0C96DE80ITX-INGREDIENT-61ADB7BBEE1FITX-INGREDIENT-8D6FF4CBEC8B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
2.14737
Jy
2.30254
Bic
0.84054
Cic
0.28571
Phi
1.08116
Sic
0.89822
Log D
-3.412
Sc 0
7
Sc 1
7
Sc 2
9
Type
Other ingredients
Alog P
-3.423
Chi 0
5.27602
Chi 1
3.30453
Chi 2
2.935
In Ch I
InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
Mol Wt
101.105
Pmi X
12.5311
Cas Id
2133-34-8
Energy
32.47
Sc 3 C
2
Sc 3 P
10
Smiles
C1([H])([H])[C@@]([H])(C(=O)O[H])N([H])C1([H])[H]C1CNC1C(=O)O
Zagreb
32
Chi 3 C
0.5
Chi 3 P
2.09263
Chi V 0
3.84702
Chi V 1
2.26688
Chi V 2
1.63362
Kappa 1
5.14285
Kappa 2
1.85185
Kappa 3
0.95999
Mol Log P
-0.5671000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
17.999
Chi 3 Ch
0
Dipole X
0.92232
Dipole Y
-0.10778
Dipole Z
-0.82463
Iac Mean
1.68939
In Ch Ikey
IADUEWIQBXOCDZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
75.65575.6554118875.655412
Suppress
01
Tcm Name
凤凰木;甜菜;多花黄精;铃兰;玉竹
Admet Bbb
-1.182
Chi V 3 C
0.15476
Chi V 3 P
1.12184
Es Sum D O
9.919
Es Sum T N
0
E Adj Equ
46.482
E Adj Mag
75.0586
Hba Count
1
Hbd Count
1
Iac Total
23.6515
Jurs Rasa
0.43644
Jurs Rncg
0.35991
Jurs Rncs
18.8959
Jurs Rpcg
0.74372
Jurs Rpcs
4.4907
Jurs Rpsa
0.56355
Jurs Sasa
234.64
Jurs Tasa
102.407
Jurs Tpsa
132.233
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
27.2195
Shadow Xz
23.4844
Shadow Yz
17.4033
Shadow Nu
1.66352
Tcm Name2
FENG HUANG MU;TIAN CAI;DUO HUA HUANG JING;LING LAN;YU ZHU
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/765.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.24189
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.17
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.74174
Kappa 2 Am
1.59606
Kappa 3 Am
0.78336
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.731
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.745
Es Sum Sss N
0
Jurs Dpsa 1
-187.784
Jurs Dpsa 3
42.1056
Jurs Fnsa 1
0.90015
Jurs Fnsa 2
-0.82662
Jurs Fnsa 3
-0.16533
Jurs Fpsa 1
0.09984
Jurs Fpsa 2
0.03698
Jurs Fpsa 3
0.01412
Jurs Pnsa 1
211.212
Jurs Pnsa 2
-193.957
Jurs Pnsa 3
-38.7913
Jurs Ppsa 1
23.428
Jurs Ppsa 3
3.31428
Jurs Wnsa 1
49.5589
Jurs Wnsa 2
-45.5102
Jurs Wnsa 3
-9.102
Jurs Wpsa 1
5.49716
Jurs Wpsa 3
0.77766
Num Pi Bonds
0
Tcm Name En
Flamboyanttree;Common Beet;Manyflower Solomonseal ;Lily of Valley;Fragrant SoIomonseaI
Admet Psa 2 D
50.926
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.645
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.251
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.718
Admet Ext Ppb
-6.76518
Drug Likeness
0.465
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
4
Organic Count
7
Rad Of Gyration
1.35661
Shadow Xyfrac
0.69493
Shadow Xzfrac
0.70709
Shadow Yzfrac
0.73913
Strain Energy
7.22
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
101.048
Molecular Sasa
251.483
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.43301
Shadow Ylength
5.26953
Shadow Zlength
4.46824
Admet Bbb Level
3
Isomeric Smiles
C1CNC1C(=O)O
Molecular Savol
220.026
Molecule Weight
101.12
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.50213
Admet Solubility
0.522
Canonical Smiles
C1CNC1C(=O)O
Herb Alias Names
Azetidine-2-carboxylic acid2517-04-6DL-Azetidine-2-carboxylic acid20063-89-2D,L-Azetidine-2-carboxylic AcidAzetidinecarboxylic acidazetidine-2-carboxylicacidDL-2-Azetidinecarboxylic acidMFCD00066660
Minimized Energy
25.25
Molecular Weight
101.050
Molecular Volume
83.34
Molecular Weight
101.1101.104
Molecule Formula
C4H7NO2
Num Macro Chains
0
Molecular Formula
C4H7NO2
Molecular Formula
C4H7NO2
Molecular Formula
C4H7NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2244.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
94.0794
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.028
Admet Ext Hepatotoxic
-6.90162
Admet Unknown Alog P98
0
Molecular Surface Area
102.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.374
Admet Ext Ppb Applicability#Md
10.636
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4502
Admet Ext Ppb Applicability#Mdpvalue
0.672744
Molecular Fractional Polar Surface Area
0.48
Admet Ext Hepatotoxic Applicability#Md
6.25088
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000103
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99991
Quantitative Estimate Of Drug Likeness（Qed）
0.465